tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane

C25H43IO2Si — CID 135074522

IUPACtert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane
SMILESC=CCC1(OC)CCC2(C)C(=CCCC2(CC/C=C/I)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H43IO2Si/c1-9-14-24(27-6)18-17-23(5)21(20-24)13-12-16-25(23,15-10-11-19-26)28-29(7,8)22(2,3)4/h9,11,13,19H,1,10,12,14-18,20H2,2-8H3/b19-11+
InChIKeyZGYWMVBWHVFSAJ-YBFXNURJSA-N
MW530.61 g/mol
LogP8.35
Rot. Bonds8

About tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane

tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane (PubChem CID 135074522) has the molecular formula C25H43IO2Si and a molecular weight of 530.61 g/mol. Its IUPAC name is tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane
PubChem CID135074522
Molecular FormulaC25H43IO2Si
Molecular Weight530.61 g/mol
Exact Mass530.21
IUPAC Nametert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane
SMILESC=CCC1(OC)CCC2(C)C(=CCCC2(CC/C=C/I)O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C25H43IO2Si/c1-9-14-24(27-6)18-17-23(5)21(20-24)13-12-16-25(23,15-10-11-19-26)28-29(7,8)22(2,3)4/h9,11,13,19H,1,10,12,14-18,20H2,2-8H3/b19-11+
InChIKeyZGYWMVBWHVFSAJ-YBFXNURJSA-N
XLogP8.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane (CID 135074522) is tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane is C=CCC1(OC)CCC2(C)C(=CCCC2(CC/C=C/I)O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane?
The InChIKey is ZGYWMVBWHVFSAJ-YBFXNURJSA-N. The full InChI is InChI=1S/C25H43IO2Si/c1-9-14-24(27-6)18-17-23(5)21(20-24)13-12-16-25(23,15-10-11-19-26)28-29(7,8)22(2,3)4/h9,11,13,19H,1,10,12,14-18,20H2,2-8H3/b19-11+.
What are the key properties of tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane?
tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane has a molecular weight of 530.61 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[(E)-4-iodobut-3-enyl]-6-methoxy-8a-methyl-6-prop-2-enyl-3,5,7,8-tetrahydro-2H-naphthalen-1-yl]oxy]-dimethylsilane is sourced from PubChem (CID 135074522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).